6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

C20H20O4S — CID 73033462

IUPAC6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(SC2=CC(O)C3OC(c4ccccc4)OCC3O2)cc1
InChIInChI=1S/C20H20O4S/c1-13-7-9-15(10-8-13)25-18-11-16(21)19-17(23-18)12-22-20(24-19)14-5-3-2-4-6-14/h2-11,16-17,19-21H,12H2,1H3
InChIKeyNBGYAYZTBLCALY-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.80
Rot. Bonds3

About 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol

6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 73033462) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID73033462
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCc1ccc(SC2=CC(O)C3OC(c4ccccc4)OCC3O2)cc1
InChIInChI=1S/C20H20O4S/c1-13-7-9-15(10-8-13)25-18-11-16(21)19-17(23-18)12-22-20(24-19)14-5-3-2-4-6-14/h2-11,16-17,19-21H,12H2,1H3
InChIKeyNBGYAYZTBLCALY-UHFFFAOYSA-N
XLogP3.80
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Related Compounds

(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
(2R,4aR,8S,8aS)-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 11053563
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 177468118
4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 630953
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71653974
(8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 45050715

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 73033462) is 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is Cc1ccc(SC2=CC(O)C3OC(c4ccccc4)OCC3O2)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is NBGYAYZTBLCALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-13-7-9-15(10-8-13)25-18-11-16(21)19-17(23-18)12-22-20(24-19)14-5-3-2-4-6-14/h2-11,16-17,19-21H,12H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol?
6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 356.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 73033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).